Alternative reactions of the N≡N triple bond in a nitric oxide dimer.
DOI: 10.14469/hpc/15549 Metadata
Created: 2025-09-03 09:20
Last modified: 2025-09-03 09:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/15542 | N3O3 as a stable minimum, G = -389.702869 DG = 31.09 |
| 10.14469/hpc/15543 | NO + N2O2 to give NO2 and NNO TS 3-5 G = -389.689826 (3* NO = -389.752413, DG = 39.28 (30.02 @ 100M) |
| 10.14469/hpc/15544 | NO + N2O2 to give NO2 and NNO TS 3-4 G = -389.689426, DG = 39.53 (30.28 @ 100M) |
| 10.14469/hpc/15546 | NO + N2O2 to give NO2 and NNO TS 3-5 G = -389.689426, DG = 39.53 (30.28 @ 100M) IRC phase 3,5 |
| 10.14469/hpc/15550 | NO + N2O2 to give NO2 and NNO TS 3-4 G = -389.689426, DG = 39.53 IRC |